3-methoxynaphthalen-2-ol

• ChemBase ID: 141970
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: COc1cc2ccccc2cc1O
• Canonical SMILES: COc1cc2ccccc2cc1O
• InChI: InChI=1S/C11H10O2/c1-13-11-7-9-5-3-2-4-8(9)6-10(11)12/h2-7,12H,1H3
• InChIKey: SJTNTIRIRIPZDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxynaphthalen-2-ol
• IUPAC Traditional name: 3-methoxynaphthalen-2-ol
• Synonyms: 2-Hydroxy-3-methoxynaphthalene; 3-Methoxy-2-naphthol; 2-羟基-3-甲氧基萘; 3-甲氧基-2-萘酚

Database IDs

• CAS Number: 18515-11-2
• MDL Number: MFCD00029345
• PubChem SID: 162236202; 24882696
• PubChem CID: 599943

CALCULATED PROPERTIES

• Acid pKa: 9.737666
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.501461
• LogD (pH = 7.4): 2.4995084
• Log P: 2.501486
• Molar Refractivity: 50.9523 cm^3
• Polarizability: 20.995363 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-111 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3OC10H6OH

DETAILS

Sigma Aldrich - 634859

Packaging
1, 5 g in glass bottle